http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
This book introduces the concepts, theory and experimental knowledge concerning solvent effects on the rate and equilibrium of chemical reactions of all kinds. It begins with basic thermodynamics and kinetics, building on this foundation to demonstrate how a more detailed understanding of these effects may be used to aid in determination of reaction mechanisms, and to aid in planning syntheses. Consideration is given to theoretical calculations (quantum chemistry, molecular dynamics, et cetera), to statistical methods (chemometrics), and to modern day concerns such as ""green"" chemistry, where uti.
Title Page; Copyright Page; Contents; Preface to the Second Edition; Preface to the First Edition; Chapter 1 Physicochemical Foundations; 1.1 GENERALITIES; 1.2 CLASSIFICATION OF SOLVENTS; 1.3 SOLVENTS IN THE WORKPLACE AND THE ENVIRONMENT; 1.4 SOME ESSENTIAL THERMODYNAMICS AND KINETICS: TENDENCY AND RATE; 1.5 EQUILIBRIUM CONSIDERATIONS; 1.6 THERMODYNAMIC TRANSFER FUNCTIONS; 1.7 KINETIC CONSIDERATIONS: COLLISION THEORY; 1.8 TRANSITION-STATE THEORY; 1.9 REACTIONS IN SOLUTION; 1.10 DIFFUSION-CONTROLLED REACTIONS; 1.11 REACTION IN SOLUTION AND THE TRANSITION-STATE THEORY; PROBLEMS.
Chapter 2 Unreactive Solvents2.1 INTERMOLECULAR POTENTIALS; 2.2 ACTIVITY AND EQUILIBRIUM IN NONELECTROLYTE SOLUTIONS; 2.3 KINETIC SOLVENT EFFECTS; 2.4 SOLVENT POLARITY; 2.5 ELECTROSTATIC FORCES; 2.6 ELECTROLYTES IN SOLUTION; 2.7 SOLVATION; 2.8 SINGLE ION SOLVATION; 2.9 IONIC ASSOCIATION; 2.10 SOLVENT MIXTURES; 2.11 SALT EFFECTS; PROBLEMS; Chapter 3 Reactive Solvents; 3.1 SPECIFIC SOLUTE/SOLVENT INTERACTIONS; 3.2 HYDROGEN BONDING; 3.3 ACIDS AND BASES IN SOLVENTS; 3.4 BRØNSTED-LOWRY ACIDS AND BASES; 3.5 ACIDITY FUNCTIONS; 3.6 ACIDS AND BASES IN KINETICS; 3.6.1 Mechanisms.
3.6.2 General Acid-Base Catalysis and Brønsted Relationships3.6.3 Solvent-Effect Studies on the Alpha Effect; 3.6.4 The Kinetic Isotope Effect; 3.7 LEWIS ACIDS AND BASES; 3.8 HARD AND SOFT ACIDS AND BASES (HSAB); 3.9 SCALES OF HARDNESS OR SOFTNESS; 3.10 ACIDS AND BASES IN REACTIVE APROTIC SOLVENTS; 3.11 EXTREMES OF ACIDITY AND BASICITY; 3.12 OXIDATION AND REDUCTION; 3.13 ACIDITY/REDOX DIAGRAMS; 3.14 UNIFICATION OF ACID-BASE AND REDOX CONCEPTS; PROBLEMS; Chapter 4 Chemometrics: Solvent Effects and Statistics; 4.1 LINEAR FREE ENERGY RELATIONSHIPS.
4.2 CORRELATIONS BETWEEN EMPIRICAL PARAMETERS AND OTHER MEASURABLE SOLVENT PROPERTIES4.3 REPRESENTATION OF CORRELATION DATA ON THE HEMISPHERE; 4.4 SOME PARTICULAR CASES; 4.5 ACIDITY AND BASICITY PARAMETERS; 4.6 BASE SOFTNESS PARAMETERS; 4.7 CONCLUSION; Chapter 5 Theories of Solvent Effects; 5.1 INTRODUCTION: MODELING; 5.2 QUANTUM-MECHANICAL METHODS; 5.2.1 Ab Initio Methods; 5.2.2 Semiempirical Methods; 5.2.3 Density-Functional Theory; 5.3 STATISTICAL-MECHANICAL METHODS; 5.3.1 MC Method; 5.3.2 Molecular Dynamics; 5.4 INTEGRAL EQUATION THEORIES; 5.5 SOLVATION CALCULATIONS; 5.6 SOME RESULTS.
5.6.1 Microsolvation5.6.2 A Classic Reaction: The SN2 Reaction, Gas-Phase versus Solution; 5.6.3 Solvatochromism: Theoretical Calculations; 5.6.4 Solvation of Organic Molecules; 5.6.5 Bimolecular Reactions: Correcting for Suppressed Translational and Rotational Entropies; 5.6.6 Hydrophobic Solvation; 5.6.7 Solvation of Small Molecules; PROBLEMS; Chapter 6 Dipolar Aprotic Solvents; 6.1 INTRODUCTION; 6.2 ACIDITIES IN DMSO AND THE H-SCALE IN DMSO-H2O MIXTURES; 6.3 USE OF THERMODYNAMIC TRANSFER FUNCTIONS; 6.4 CLASSIFICATION OF RATE PROFILE-MEDIUM EFFECT REACTION TYPES.
Includes bibliographical references and index.